Increased fMRI food cue reactivity in obesity, i.e. higher responses to high- vs. low-calorie food images, is a promising marker of the dysregulated brain reward system underlying enhanced susceptibility to obesogenic environmental cues. Recently, it has also been shown that weight loss interventions might affect fMRI food cue reactivity and that there is a close association between the alteration of cue reactivity and the outcome of the intervention. Here we tested whether fMRI food cue reactivity could be used as a marker of diet-induced early changes of neural processing in the striatum that are predictive of the outcome of the weight loss intervention. To this end we investigated the relationship between food cue reactivity in the striatum measured one month after the onset of the weight loss program and weight changes obtained at the end of the six-month intervention. We observed a significant correlation between BMI change measured after six months and early alterations of fMRI food cue reactivity in the striatum, including the bilateral putamen, right pallidum, and left caudate. Our findings provide evidence for diet-induced early alterations of fMRI food cue reactivity in the striatum that can predict the outcome of the weight loss intervention.

We design and train a neural network (NN) model to efficiently predict the infrared spectra of interstellar polycyclic aromatic hydrocarbons with a computational cost many orders of magnitude lower than what a first-principles calculation would demand. The input to the NN is based on the Morgan fingerprints extracted from the skeletal formulas of the molecules and does not require precise geometrical information such as interatomic distances. The model shows excellent predictive skill for out-of-sample inputs, making it suitable for improving the mixture models currently used for understanding the chemical composition and evolution of the interstellar medium. We also identify the constraints to its applicability caused by the limited diversity of the training data and estimate the prediction errors using a ensemble of NNs trained on subsets of the data. With help from other machine-learning methods like random forests, we dissect the role of different chemical features in this prediction. The power of these topological descriptors is demonstrated by the limited effect of including detailed geometrical information in the form of Coulomb matrix eigenvalues.

A recent study of Mejia-Rodriguez and Trickey [Phys. Rev. A 96, 052512 (2017)] showed that the deorbitalization procedure (replacing the exact Kohn-Sham kinetic-energy density by an approximate orbital-free expression) applied to exchange-correlation functionals of the meta-generalized gradient approximation (MGGA) can lead to important changes in the results for molecular properties. For the present work, the deorbitalization of MGGA functionals is further investigated by considering various properties of solids. It is shown that depending on the MGGA, common orbitalfree approximations to the kinetic-energy density can be sufficiently accurate for the lattice constant, bulk modulus, and cohesive energy. For the band gap, calculated with the modified Becke-Johnson MGGA potential, the deorbitalization has a larger impact on the results.

The SCAN meta-generalized gradient approximation (GGA) functional is known to describe multiple properties of various materials with different types of bonds with greater accuracy, compared to the widely used PBE GGA functional. Yet, for alkali metals, SCAN shows worse agreement with experimental results than PBE despite using more information about the system. In the current study, this behavior for alkali metals is explained by identifying an inner semicore region which, within SCAN, contributes to an underbinding. The inner semicore push toward larger lattice constants is a general feature but is particularly important for very soft materials, such as the alkali metals, while for harder materials the valence region dominates.

Bevezetés: Az ischaemiás szívbetegség vezető haláloknak számít hazánkban. Kialakulásában és a betegség prognózisá-ban is kiemelkedő szerepet játszanak a mentális és az életmódbeli tényezők. Célkitűzés: Ischaemiás szívbetegek kö-rében a szorongás, a depresszió és az egészséggel kapcsolatos kontrollérzés, valamint az egészség-magatartások ösz-szefüggéseinek elemzése. Módszer: Keresztmetszeti vizsgálatban 116 kardiológiai rehabilitációs osztályon fekvő beteg vett részt (56,9% férfi , átlagéletkor: 57,65±8,22 év). Eredmények: A betegek 30,9%-a számolt be megemelkedett szorongásról és 21,9%-a depressziós hangulatról. Az egészségkontrollhit tekintetében e betegek körében a más személyek befolyásában való hit volt a legerősebb. A kevésbé szorongó és kevesebb depressziós tünetet mutató betegek gyakrabban fi gyeltek oda az egészséges táplálkozásra és a testmozgásra. Az erősebb belső kontrollhittel rendelkezők nagyobb eséllyel végeztek testmozgást, a társas külső kontroll skálán magas értéket mutatók pedig nagyobb valószí-nűséggel keresték fel orvosukat, ha betegségre gyanakodtak. Következtetések: A kardiológiai rehabilitáció során fontos a szívbetegséggel kapcsolatos mentális tényezők átfogó vizsgálata és szükség esetén adekvát pszichológiai intervenciók alkalmazása. Orv. Hetil., 2015, 156(20), 813-822. Kulcsszavak: szorongás, depresszió, egészségkontrollhit, egészség-magatartás, ischaemiás szívbetegség Anxiety, depression, health-related control beliefs, and their association with health behaviour in patients with ischemic heart diseaseIntroduction: Psychological and lifestyle factors affect the development and outcome of heart disease considerably. Aim: The aims of the authors were to examine health control, level of anxiety and depression and to analyse their relationship with health behaviour in patients with ischemic heart disease. Method: The present cross-sectional study involved 116 patients who took part in residential cardiac rehabilitation (56.9% men, mean age: 57.65±8.22 years). Results: 30.9% of the patients reported elevated anxiety and 21.9% increased depressive symptomatology. Social-external control belief was the strongest among respondents. Further, anxiety and depression were negatively associated with healthy diet and the frequency of exercise. Patients with stronger social-external control beliefs were more likely to seek medical attention if they suspected a disease. Conclusions: It is important to assess psychological risk factors linked to cardiovascular diseases in cardiac rehabilitation departments and to initiate psychological interventions if indicated.